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beta-Sitosterol-A (-H2O)
SpectraBase Compound ID 2Hc5qRmmpmW
InChI InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h8,10,13,20-22,24-27H,7,9,11-12,14-19H2,1-6H3/t21?,22?,24-,25+,26-,27-,28-,29+/m0/s1
InChIKey ICCTZARHLGPHMT-XXISNLHBSA-N
Mol Weight 396.7 g/mol
Molecular Formula C29H48
Exact Mass 396.375602 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5VOLwuys2C0
Name beta-Sitosterol-A (-H2O)
Classification Pharmaceutical drug artifact
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 396.375601546 u
Formula C29H48
InChI InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h8,10,13,20-22,24-27H,7,9,11-12,14-19H2,1-6H3/t21?,22?,24-,25+,26-,27-,28-,29+/m0/s1
InChIKey ICCTZARHLGPHMT-XXISNLHBSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 396.703 g/mol
Nominal Mass 396 u
Quality 987
Retention Index 3093
SMILES [C@]12([C@]3([C@@]([C@@]4(C(=CC3)C=CCC4)C)(CC[C@@]2([C@](CC1)(C(CCC(C(C)C)CC)C)[H])C)[H])[H])[H]
SPLASH splash10-052e-7912000000-d576812691f8d1907ab2
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms Clionasterol-A (-H2O) beta-Sitosterin-A (-H2O) (1R,3aS,3bS,9aR,9bS,11aR)-1-((2S)-5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-2,3,3a,3b,4,\r8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[a]phenanthrene
Technique GC/MS
Wiley ID DD2024_034063